4-{[(2-methoxyethyl)amino]methyl}benzonitrile hydrochloride

• ChemBase ID: 268871
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: N#Cc1ccc(cc1)CNCCOC.Cl
• Canonical SMILES: COCCNCc1ccc(cc1)C#N.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c1-14-7-6-13-9-11-4-2-10(8-12)3-5-11;/h2-5,13H,6-7,9H2,1H3;1H
• InChIKey: LFGYKTSBISCQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-methoxyethyl)amino]methyl}benzonitrile hydrochloride
• IUPAC Traditional name: 4-{[(2-methoxyethyl)amino]methyl}benzonitrile hydrochloride
• Synonyms: 4-{[(2-methoxyethyl)amino]methyl}benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD16817445
• PubChem SID: 164324781
• PubChem CID: 50988598

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.67352
• LogD (pH = 7.4): -0.1678629
• Log P: 1.3407153
• Molar Refractivity: 56.0711 cm^3
• Polarizability: 21.742054 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.114

Product Information

• Purity: 95%